Study On Computer-Aided Markush Structure Indexing And The Design Of Structural Dictionary

The indexing process of generic structure is one of the most important steps in the development of generic structure searching system. In this paper, the problem, which is posed by the requirement for storage and manipulation of generic structure definitions in patents, is reviewed. A new domestic strategy which includes an innovative indexing method has been illustrated in detail. Based on such technique, a comprehensive generic structure template library has been developed in order to help chemical patent data indexing. The templates selected are based upon statistical analysis on thousands of chemical patents. This generic structure library has been used in chemical patent data processing, and it is an interesting step toward semi-automated chemical patent data indexing. The library is implemented in object-oriented programming language VC6.0. At the same time, the sofrware-STRUDRAW with friendly graphical interface has been improved to process generic structure. The main work includes dealing with RGroup (Substituent variation) and Attachment (Linking position). All done can satisfy different users' requirement and improve the system efficiency.Besides the generic cyclic structure, a chemical dictionary which contains both the cyclic structure and the non-cyclic structure has also been developed by virtue of the vast information of generic cyclic structure templates and generic super-atom templates. In this dictionary, chemical information is classified to five types: chain super-atom and common function group, ring, glucide, amino acid and biologic huge molecule, alkaloid terpene and steroidal compound. Their Chinese name, English name or abbrevation, alias, correlative chemical and physical property, structure and indexing structure are storaged in the dictionary database in order to help users searching. We use Microsoft Access database because it is very convenient and the space it takes up is very small. The dictionary is also developed in object-oriented programming language VB6.0 and the system contains different classes to realize their function. The database is open-ended so that it is easily to be appended and updated.